7-((4-(4-Chloro-3-(trifluoromethyl)phenoxy)benzyl)oxy)-3-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyrimidine

ID: ALA3634546

Chembl Id: CHEMBL3634546

PubChem CID: 122196205

Max Phase: Preclinical

Molecular Formula: C24H17ClF3N5O2

Molecular Weight: 499.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cnc3nc(OCc4ccc(Oc5ccc(Cl)c(C(F)(F)F)c5)cc4)ccn23)cn1

Standard InChI:  InChI=1S/C24H17ClF3N5O2/c1-32-13-16(11-30-32)21-12-29-23-31-22(8-9-33(21)23)34-14-15-2-4-17(5-3-15)35-18-6-7-20(25)19(10-18)24(26,27)28/h2-13H,14H2,1H3

Standard InChI Key:  CQTPVIZYSCRUHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634546

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.88

Molecular Weight (Monoisotopic): 499.1023

AlogP: 6.17

#Rotatable Bonds: 6

Polar Surface Area: 66.47

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.47

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.60

References

1. Chen X, Xu W, Wang K, Mo M, Zhang W, Du L, Yuan X, Xu Y, Wang Y, Shen J..  (2015)  Discovery of a Novel Series of Imidazo[1,2-a]pyrimidine Derivatives as Potent and Orally Bioavailable Lipoprotein-Associated Phospholipase A2 Inhibitors.,  58  (21): [PMID:26479945] [10.1021/acs.jmedchem.5b01024]

Source

Source(1):

• Scientific Literature